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PrNdErTh2

Alexandria ALEX

Alex-ID: agm005000299 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PrNdErTh2
Alex-ID
agm005000299
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
357.09
ų
Cell a
6.7365
Å
Cell b
6.7242
Å
Cell c
8.5703
Å
α angle
113.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNdErTh2
Pr
2.00 · 20.0%
Nd
2.00 · 20.0%
Er
2.00 · 20.0%
Th
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3736
eV/atom
Formation energy
0.3684
eV/atom
Corrected total energy
-54.2441
eV
Raw total energy
-54.2441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
15.4152
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2_1542_spg63

Decomposition

Pr PrNd2 Th Er2Th

Computed at

2022-08-04 13:54:14.925682

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005000299).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005000299
data_agm005000299
_cell_length_a     6.73649
_cell_length_b     6.72417
_cell_length_c     8.57028
_cell_angle_alpha  113.09745
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.09123
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.75000 0.74210 0.48420 1.00000
  Pr2 Pr 0.25000 0.25790 0.51580 1.00000
  Nd1 Nd 0.25000 0.84847 0.69693 1.00000
  Nd2 Nd 0.75000 0.15153 0.30307 1.00000
  Er1 Er 0.25000 0.65050 0.30100 1.00000
  Er2 Er 0.75000 0.34950 0.69900 1.00000
  Th1 Th 0.50000 0.25292 0.00000 1.00000
  Th2 Th 0.00000 0.74708 1.00000 1.00000
  Th3 Th 0.50000 0.74708 1.00000 1.00000
  Th4 Th 0.00000 0.25292 0.00000 1.00000
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